Quantum Chemistry

Quantum chemistry is a field of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems. It is also known as molecular quantum mechanics. Quantum chemistry is the application of quantum mechanical theories and equations to the study of molecules. In order to understand matter at its most fundamental measure, we must utilize quantum mechanical models and methods. There are two aspects of quantum mechanics that make it differ from previous models of matter. The first is the concept of wave-particle duality; that is, the notion that we want to think of very small objects (such as electrons) as having characteristics of both particles and waves. Second, quantum mechanical models precisely predict that the energy of atoms and molecules is always quantized, meaning that they may have only certain amounts of energy. Quantum chemical theories allow us to elucidate the structure of the periodic table, and quantum chemical calculations allow us to accurately predict the structures of molecules and the spectroscopic behaviour of atoms and molecules.


  • Photonics and Non-linear Optics
  • QM/MM Calculations and Solvation Models
  • Quantum Monte-Carlo
  • Reaction Mechanisms and Rates
  • Density Functional Theory
  • Structure and Dynamics of Biomolecules
  • Electronic Structure Calculations
  • Quantum Mechanics

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